Abstract: A method and system for implementing discovery research is described. Pharmacokinetic and other relevant properties of proposed biologically active drug substances are estimated based at least in part on empirically defined correlations of structures/properties of biologically effective known substances with their respective affinities for multiple membrane mimetic surfaces. Computer implemented structure similarity or substructure searching coupled with use of a database including compound structures values corresponding to drug affinities for membrane mimetic surfaces, and pharmacokinetic data provides a powerful tool for discovery research.

Abstract: A method is described for identifying compounds in a complex mixture exhibiting a predetermined characteristic. The mixture is separated into fractions using at least two unique sets of separation parameters to produce at least two series of separation parameter dependent fractions. In one embodiment the mixtures are separated chromatographically using unique sets of separation parameters and the fractions are analyzed spectroscopically to provide data indicative of the component compounds and the fractions are analyzed in synchronously combined fractions, for the predetermined characteristic. The spectroscopic data for the fractions exhibiting the predetermined characteristic are compared to identify compound(s) common to the fractions exhibiting the characteristic.

Abstract: Methods are provided for identifying the taxonomical classification and probable biological function of the endogenous target macromolecule of a test drug substance by comparing the membrane surface affinities of the test drug substance with compounds having a known classification.